First-principles calculations of materials for photovoltaic applications
Halide perovskites attracted strong interest during the last decade due to excellent electronic and transport properties that are essential for photovoltaic applications. After a brief introduction to halide perovskites, we will present studies on band gap tuning and effective masses characterization in these compounds. Secondly, we will explain unusual band gap dependence in lead-tin halides. Parallel to efforts to improve properties of lead-based perovskites, researchers also look for lead-free alternatives. Class of compounds that recently gained interest are silver bismuth iodides. Despite their promising photovoltaic characteristics, our theoretical study shows that silver bismuth iodides have intrinsic limitations, such as weaker transport properties and higher exciton-binding energies in comparison to halide perovskites. Finally, we will briefly present our ongoing investigations of electronic properties of the perovskite-TiO2 interface, NMR chemical shifts calculations and polaron formation in halide perovskites.